3-[2-(2-phenylethyl)-2-azabicyclo[3.2.1]octan-5-yl]phenol;hydrobromide

C21H26BrNO — CID 71396949

IUPAC3-[2-(2-phenylethyl)-2-azabicyclo[3.2.1]octan-5-yl]phenol;hydrobromide
SMILESBr.Oc1cccc(C23CCC(C2)N(CCc2ccccc2)CC3)c1
InChIInChI=1S/C21H25NO.BrH/c23-20-8-4-7-18(15-20)21-11-9-19(16-21)22(14-12-21)13-10-17-5-2-1-3-6-17;/h1-8,15,19,23H,9-14,16H2;1H
InChIKeyNUUXTTZCTKOJLJ-UHFFFAOYSA-N
MW388.35 g/mol
LogP4.71
Rot. Bonds4

About 3-[2-(2-phenylethyl)-2-azabicyclo[3.2.1]octan-5-yl]phenol;hydrobromide

3-[2-(2-phenylethyl)-2-azabicyclo[3.2.1]octan-5-yl]phenol;hydrobromide (PubChem CID 71396949) has the molecular formula C21H26BrNO and a molecular weight of 388.35 g/mol. Its IUPAC name is 3-[2-(2-phenylethyl)-2-azabicyclo[3.2.1]octan-5-yl]phenol;hydrobromide.

Molecular Properties

Compound Name3-[2-(2-phenylethyl)-2-azabicyclo[3.2.1]octan-5-yl]phenol;hydrobromide
PubChem CID71396949
Molecular FormulaC21H26BrNO
Molecular Weight388.35 g/mol
Exact Mass387.12
IUPAC Name3-[2-(2-phenylethyl)-2-azabicyclo[3.2.1]octan-5-yl]phenol;hydrobromide
SMILESBr.Oc1cccc(C23CCC(C2)N(CCc2ccccc2)CC3)c1
InChIInChI=1S/C21H25NO.BrH/c23-20-8-4-7-18(15-20)21-11-9-19(16-21)22(14-12-21)13-10-17-5-2-1-3-6-17;/h1-8,15,19,23H,9-14,16H2;1H
InChIKeyNUUXTTZCTKOJLJ-UHFFFAOYSA-N
XLogP4.71
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.35
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(1S,5R)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol
CID 46877850
ethene;3-[2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol
CID 170752331
but-1-ene;3-[2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol
CID 170752361
3-[8-(hydroxymethyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol
CID 139511644
3-[(1R,2S,7R,9R)-12-(2-phenylethyl)-12-azatricyclo[7.3.1.02,7]tridecan-9-yl]phenol
CID 73356767
2-[2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol
CID 57485515
3-(2-prop-2-enyl-2-azabicyclo[4.2.1]nonan-6-yl)phenol
CID 12827431
3-[(1S,12R)-13-(2-phenylethyl)-9,13-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-1-yl]phenol
CID 10409197
3-[(1R,5R,8S)-2,8-dimethyl-2-azabicyclo[3.3.1]nonan-5-yl]phenol
CID 73353693
3-[2-(2-phenylethyl)-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-4a-yl]phenol;hydrobromide
CID 173433934
3-[(1S,9R)-9-(3-hydroxypropyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol
CID 155771773
3-[2-(2-phenylethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol
CID 13281987

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-phenylethyl)-2-azabicyclo[3.2.1]octan-5-yl]phenol;hydrobromide?
The IUPAC name of 3-[2-(2-phenylethyl)-2-azabicyclo[3.2.1]octan-5-yl]phenol;hydrobromide (CID 71396949) is 3-[2-(2-phenylethyl)-2-azabicyclo[3.2.1]octan-5-yl]phenol;hydrobromide.
What is the SMILES notation for 3-[2-(2-phenylethyl)-2-azabicyclo[3.2.1]octan-5-yl]phenol;hydrobromide?
The canonical SMILES for 3-[2-(2-phenylethyl)-2-azabicyclo[3.2.1]octan-5-yl]phenol;hydrobromide is Br.Oc1cccc(C23CCC(C2)N(CCc2ccccc2)CC3)c1.
What is the InChIKey of 3-[2-(2-phenylethyl)-2-azabicyclo[3.2.1]octan-5-yl]phenol;hydrobromide?
The InChIKey is NUUXTTZCTKOJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO.BrH/c23-20-8-4-7-18(15-20)21-11-9-19(16-21)22(14-12-21)13-10-17-5-2-1-3-6-17;/h1-8,15,19,23H,9-14,16H2;1H.
What are the key properties of 3-[2-(2-phenylethyl)-2-azabicyclo[3.2.1]octan-5-yl]phenol;hydrobromide?
3-[2-(2-phenylethyl)-2-azabicyclo[3.2.1]octan-5-yl]phenol;hydrobromide has a molecular weight of 388.35 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-phenylethyl)-2-azabicyclo[3.2.1]octan-5-yl]phenol;hydrobromide is sourced from PubChem (CID 71396949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).